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Showing structure for CHEM039491: 15,16-DiHODE
18472036 -OEChem-10101911183D 54 53 0 1 0 0 0 0 0999 V2000 -0.0771 1.8756 -1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 4.7052 -1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 0.2545 -0.3875 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 -1.8495 0.4579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -2.9235 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -2.7835 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 -1.6984 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 -3.9991 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -1.8935 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 2.5179 -0.0774 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3685 3.9366 0.1891 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0205 -3.8482 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 2.5221 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1027 3.9849 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 -0.6597 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 -2.6615 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 1.1668 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 3.2216 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7715 -0.3814 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -1.5679 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0751 0.9353 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3623 -0.8544 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8967 -3.1122 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1594 -3.8058 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -1.8811 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 -2.6197 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4931 -1.5151 -1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2085 -0.8137 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -4.1436 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -4.9010 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.9366 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4658 -2.7699 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 -2.1030 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9878 4.4229 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 -3.7649 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 -4.7498 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 3.2738 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 2.7830 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 3.6099 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 5.0350 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 0.2056 0.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -0.4492 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6707 -2.7099 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 0.3520 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 3.5482 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2615 2.1434 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 3.3955 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8059 -0.2879 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -0.5561 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 -1.5327 -1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5249 1.7776 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 0.9410 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 4.2609 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0206 0.1577 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 52 1 0 0 0 0 2 11 1 0 0 0 0 2 53 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 22 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 2 0 0 0 0 16 43 1 0 0 0 0 17 21 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18472036 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 48 36 76 38 35 9 67 43 20 16 59 71 13 53 58 52 8 64 26 68 78 25 22 45 11 39 60 31 2 57 21 77 40 50 12 47 74 29 42 61 72 4 46 65 28 15 51 73 5 18 66 70 10 14 30 37 33 19 32 49 44 54 75 69 23 24 56 63 7 6 27 3 62 55 34 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 10 0.28 11 0.28 12 0.14 13 0.14 15 0.06 16 -0.29 17 -0.29 19 0.28 2 -0.68 20 -0.29 21 -0.29 22 0.66 3 -0.65 4 -0.57 43 0.15 44 0.15 50 0.15 51 0.15 52 0.4 53 0.4 54 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 22 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0119DC6400000001 > <PUBCHEM_MMFF94_ENERGY> 13.2353 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.659 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18337671902788062574 10429389 16 17842581569054730670 10864689 126 18268709403289597724 1100329 8 18410298046836095023 12788726 201 18261391122899824378 13561361 72 18339629132011068592 13773456 30 17250879257079305316 14647877 51 18197213861477675264 15322535 138 17759518872417007764 15326923 133 17986112036024513544 18336668 15 18041001777510919463 20765182 40 18338226060600453602 21344244 246 17692516129382685199 21796203 349 17829653648330662353 5047190 69 18341322345884867058 9543594 6 18052819444561194040 > <PUBCHEM_SHAPE_MULTIPOLES> 429.27 10.56 7.39 0.95 12.37 4.74 0.23 -7.8 0.56 -1.84 0.24 0.15 0.84 0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 805.702 > <PUBCHEM_SHAPE_VOLUME> 265.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM039491: 15,16-DiHODE
